3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid

C12H17NO4S — CID 63338401

IUPAC3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)C(C)Oc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-13(5-2)11(14)8(3)17-9-6-7-18-10(9)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyFUYWHFCZFIJVQN-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.08
Rot. Bonds6

About 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid

3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid (PubChem CID 63338401) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
PubChem CID63338401
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)C(C)Oc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-13(5-2)11(14)8(3)17-9-6-7-18-10(9)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyFUYWHFCZFIJVQN-UHFFFAOYSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid
CID 55200795
3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid
CID 82037725
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-N,N-dimethylthiophene-2-carboxamide
CID 3847370
3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid
CID 82037737
3-tri(propan-2-yl)silyloxythiophene-2-carboxylic acid
CID 69277085
N,N-diethyl-2-(3-methoxyphenoxy)propanamide
CID 19203980
N,N-diethyl-2-[2-[(1S)-1-hydroxypropyl]phenoxy]propanamide
CID 78930736
2-(2-bromo-5-fluorophenoxy)-N,N-diethylpropanamide
CID 81494846
2-[(2-chloro-3-pyridinyl)oxy]-N,N-diethylpropanamide
CID 65102205
2-[5-(aminomethyl)-2-methylphenoxy]-N,N-diethylpropanamide
CID 107655685
2-[(6-bromo-2-chloro-3-pyridinyl)oxy]-N,N-diethylpropanamide
CID 12906196
N,N-diethyl-2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]propanamide
CID 63067505

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
The IUPAC name of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid (CID 63338401) is 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid is CCN(CC)C(=O)C(C)Oc1ccsc1C(=O)O.
What is the InChIKey of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
The InChIKey is FUYWHFCZFIJVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-13(5-2)11(14)8(3)17-9-6-7-18-10(9)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid is sourced from PubChem (CID 63338401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).